7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H17Cl2N5O2S2 — CID 19640047

About 7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 19640047) has the molecular formula C20H17Cl2N5O2S2 and a molecular weight of 494.43 g/mol. Its IUPAC name is 7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 19640047
• Molecular Formula: C20H17Cl2N5O2S2
• Molecular Weight: 494.43 g/mol
• Exact Mass: 493.02
• IUPAC Name: 7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• SMILES: C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1C(C)Oc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H17Cl2N5O2S2/c1-3-6-27-18(12(2)29-16-5-4-13(21)9-15(16)22)24-25-20(27)31-11-14-10-17(28)26-7-8-30-19(26)23-14/h3-5,7-10,12H,1,6,11H2,2H3
• InChIKey: ODKGORRZUAFBDJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 74.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.43
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 19640047) is 7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1C(C)Oc1ccc(Cl)cc1Cl.

What is the InChIKey of 7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is ODKGORRZUAFBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O2S2/c1-3-6-27-18(12(2)29-16-5-4-13(21)9-15(16)22)24-25-20(27)31-11-14-10-17(28)26-7-8-30-19(26)23-14/h3-5,7-10,12H,1,6,11H2,2H3.

What are the key properties of 7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 494.43 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 19640047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).